Glycoside
GD136021
Name:
2-{[3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,11bH,12H,13bH-cyclopenta[a]chrysen-9-yl]oxy}-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl hexadecanoateFormula:
C51H86O6Smiles:
C=C(C)C1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C6OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C5CCC43C)C12Aglycone:
C=C(C)C1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.CCCCCCCCCCCCCCCC(=O)OSugarmoiety:
OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.9 |
| AlogP: | 12.44 | Num_rotatable_bonds: | 19 |
| MolWt: | 795.24 | Num_heavy_atoms: | 57 |
| TPSA: | 85.22 | NumAromaticRings: | 0 |
Unique Aglycone
AD00263
Formula: C16H32O2
Smiles:
CCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 5.55 | Num_rotatable_bonds: | 14 |
| MolWt: | 256.43 | Num_heavy_atoms: | 18 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD54987
Formula: C30H48O
Smiles:
C=C(C)C1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12| HBA: | 1 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.87 |
| AlogP: | 7.94 | Num_rotatable_bonds: | 1 |
| MolWt: | 424.71 | Num_heavy_atoms: | 31 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
